Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 4s1p 7s6p5d1f 10s7p1d 3s2p1d 3s2p1d 2s1p 5s3p2d1f 4s3p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 C C N N N C H H Ag P C C C C H C H C H H H C C C C H C H C H H H H H H 1 1 2 2 2 1 3 3 4 5 1 1 1 1 3 1 3 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 1 Ag ECP Def2-ECP 8 Ag 1 361.0225609999998 AuxInfo=1/0/N:1,2,18,14,16,12,13,11;29,25,27,23,24,6,22,3,5,4;9;10/E:(4,5)(6,7);(2,3)(4,5);;/CRV:1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.2,10.2;;/rA:35nC2C2N1N2N2CHHAgP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHHHH/rB:s1;;s3;s4;s5;s6;s6;s1;s9;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s6;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s10;s10;s10;/rC:1.3143,1.065,.9019;2.2777,.2967,.8613;1.8589,-1.6058,1.0729;.7235,-1.733,.9633;-.4005,-1.218,.7488;-1.519,-2.1325,.6783;-1.3082,-2.915,-.0744;-1.6374,-2.6642,1.6431;-.6401,1.576,.4206;-2.4446,2.3072,-.8673;3.5533,.2657,.1901;4.4983,-.767,.355;3.8483,1.271,-.8104;5.7368,-.6818,-.2356;4.1616,-1.7027,.7989;5.116,1.3555,-1.351;3.0176,1.9566,-.9418;6.0981,.3882,-1.0421;6.466,-1.5012,-.0566;5.5902,2.1492,-1.9474;7.1261,.3624,-1.4138;-2.7985,-1.4021,.4401;-3.7737,-1.4467,-.6086;-3.1004,-.542,1.5704;-4.751,-.457,-.6861;-3.5531,-2.0579,-1.5171;-4.1799,.3417,1.5379;-2.3341,-.5084,2.343;-4.9086,.4378,.3562;-5.5841,-.3887,-1.4457;-4.6173,.9584,2.3145;-5.5661,1.362,.4206;-2.1531,3.5857,-1.4263;-2.2889,1.4691,-2.0348;-3.8282,2.5756,-1.1577;/R:/0/N:18,14,16,12,13,2,1,11,9,10;29,25,27,23,24,6,22,3,5,4/E:2*(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.2,10.4;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.2,10.2 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 1187 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-30_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1696.6023246815 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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